GENERAL INFO

Title: 000282114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Br2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -753.873661343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4248 0.0767 0.6579 1.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6155 -110.6732 -137.4036 5.0788 -2.4800 -2.5452

JOB |

Energies

Energy Value Units
SCF Done: -753.873691777 Eh
Zero-point correction 0.206010 Eh
Thermal correction to Energy 0.222682 Eh
Thermal correction to Enthalpy 0.223627 Eh
Thermal correction to Gibbs Free Energy 0.159677 Eh
Sum of electronic and zero-point Energies -753.667682 Eh
Sum of electronic and thermal Energies -753.651009 Eh
Sum of electronic and thermal Enthalpies -753.650065 Eh
Sum of electronic and thermal Free Energies -753.714015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1762 -0.8136 -0.6499 1.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2669 -115.7911 -136.6912 -2.4607 5.2826 -2.7796

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